(1S)-2-chloro-1-(2,4-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 280555
• Molecular Formular: C10H13ClO3
• Molecular Mass: 216.66142
• Monoisotopic Mass: 216.05532196
• SMILES: c1(c(cc(cc1)OC)OC)[C@H](O)CCl
• Canonical SMILES: ClC[C@H](c1ccc(cc1OC)OC)O
• InChI: InChI=1S/C10H13ClO3/c1-13-7-3-4-8(9(12)6-11)10(5-7)14-2/h3-5,9,12H,6H2,1-2H3/t9-/m1/s1
• InChIKey: NNDCBRUQYORDEH-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-chloro-1-(2,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-2-chloro-1-(2,4-dimethoxyphenyl)ethanol
• Synonyms: (1S)-2-chloro-1-(2,4-dimethoxyphenyl)ethanol

Database IDs

• MDL Number: MFCD09863611
• PubChem SID: 180666086
• PubChem CID: 25324243

CALCULATED PROPERTIES

• Acid pKa: 13.39709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6148105
• LogD (pH = 7.4): 1.61481
• Log P: 1.6148105
• Molar Refractivity: 54.8138 cm^3
• Polarizability: 21.519045 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%